Changeset c8302f3 for src/unittests

Timestamp:

Feb 13, 2013, 2:29:35 PM (12 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable

Children:

7d82a5

Parents:

88c8ec

git-author:

Frederik Heber <heber@…> (11/02/12 13:36:49)

git-committer:

Frederik Heber <heber@…> (02/13/13 14:29:35)

Message:

Removed molecule::RemoveBond(s) and ::removeAtom().

• this functionality has only been used in ListOfBondsUnitTest but nowhere else and it obstructed with change to boost::shared_ptr.

Location:

src/unittests

Files:

• ListOfBondsUnitTest.cpp (modified) (3 diffs)
• ListOfBondsUnitTest.hpp (modified) (2 diffs)

src/unittests/ListOfBondsUnitTest.cpp

@@ -155 +155 @@
 };
 
-/** Unit Test of molecule::RemoveBond()
- *
- */
-void ListOfBondsTest::RemovingBondTest()
+/** Unit Test of delete(bond::ptr )
+ *
+ */
+void ListOfBondsTest::DeleteBondTest()
 {
   bond::ptr Binder = NULL;
@@ -173 +173 @@
 
   // remove bond
-  TestMolecule->RemoveBond(Binder);
+  delete Binder;
+  //atom1->removeBond(Binder);
+  //atom2->removeBond(Binder);
 
   // check if removed from atoms
@@ -182 +184 @@
   {
     const BondList& ListOfBonds = atom2->getListOfBonds();
-    CPPUNIT_ASSERT_EQUAL( (size_t) 0, ListOfBonds.size() );
-  }
-
-  // check if removed from molecule
-  CPPUNIT_ASSERT_EQUAL( false, TestMolecule->hasBondStructure() );
-};
-
-/** Unit Test of molecule::RemoveBonds()
- *
- */
-void ListOfBondsTest::RemovingBondsTest()
-{
-  bond::ptr Binder = NULL;
-  molecule::iterator iter = TestMolecule->begin();
-  atom *atom1 = *iter;
-  iter++;
-  atom *atom2 = *iter;
-  iter++;
-  atom *atom3 = *iter;
-  CPPUNIT_ASSERT( atom1 != NULL );
-  CPPUNIT_ASSERT( atom2 != NULL );
-  CPPUNIT_ASSERT( atom3 != NULL );
-
-  // add bond
-  Binder = TestMolecule->AddBond(atom1, atom2, 1);
-  CPPUNIT_ASSERT( Binder != NULL );
-  Binder = TestMolecule->AddBond(atom1, atom3, 1);
-  CPPUNIT_ASSERT( Binder != NULL );
-  Binder = TestMolecule->AddBond(atom2, atom3, 1);
-  CPPUNIT_ASSERT( Binder != NULL );
-
-  // check that all are present
-  {
-    const BondList& ListOfBonds = atom1->getListOfBonds();
-    CPPUNIT_ASSERT_EQUAL( (size_t) 2, ListOfBonds.size() );
-  }
-  {
-    const BondList& ListOfBonds = atom2->getListOfBonds();
-    CPPUNIT_ASSERT_EQUAL( (size_t) 2, ListOfBonds.size() );
-  }
-  {
-    const BondList& ListOfBonds = atom3->getListOfBonds();
-    CPPUNIT_ASSERT_EQUAL( (size_t) 2, ListOfBonds.size() );
-  }
-
-  // remove bond
-  TestMolecule->RemoveBonds(atom1);
-
-  // check if removed from atoms
-  {
-    const BondList& ListOfBonds = atom1->getListOfBonds();
-    CPPUNIT_ASSERT_EQUAL( (size_t) 0, ListOfBonds.size() );
-  }
-  {
-    const BondList& ListOfBonds = atom2->getListOfBonds();
-    CPPUNIT_ASSERT_EQUAL( (size_t) 1, ListOfBonds.size() );
-  }
-  {
-    const BondList& ListOfBonds = atom3->getListOfBonds();
-    CPPUNIT_ASSERT_EQUAL( (size_t) 1, ListOfBonds.size() );
-  }
-
-  // check if removed from molecule
-  CPPUNIT_ASSERT_EQUAL( true, TestMolecule->hasBondStructure() );
-  CPPUNIT_ASSERT_EQUAL( (int)1, TestMolecule->getBondCount() );
-};
-
-/** Unit Test of delete(bond::ptr )
- *
- */
-void ListOfBondsTest::DeleteBondTest()
-{
-  bond::ptr Binder = NULL;
-  molecule::iterator iter = TestMolecule->begin();
-  atom *atom1 = *iter;
-  iter++;
-  atom *atom2 = *iter;
-  CPPUNIT_ASSERT( atom1 != NULL );
-  CPPUNIT_ASSERT( atom2 != NULL );
-
-  // add bond
-  Binder = TestMolecule->AddBond(atom1, atom2, 1);
-  CPPUNIT_ASSERT( Binder != NULL );
-
-  // remove bond
-  delete(Binder);
-
-  // check if removed from atoms
-  {
-    const BondList& ListOfBonds = atom1->getListOfBonds();
-    CPPUNIT_ASSERT_EQUAL( (size_t) 0, ListOfBonds.size() );
-  }
-  {
-    const BondList& ListOfBonds = atom2->getListOfBonds();
-    CPPUNIT_ASSERT_EQUAL( (size_t) 0, ListOfBonds.size() );
-  }
-
-  // check if removed from molecule
-  CPPUNIT_ASSERT_EQUAL( false, TestMolecule->hasBondStructure() );
-};
-
-/** Unit Test of molecule::RemoveAtom()
- *
- */
-void ListOfBondsTest::RemoveAtomTest()
-{
-  bond::ptr Binder = NULL;
-  molecule::iterator iter = TestMolecule->begin();
-  atom *atom1 = *iter;
-  iter++;
-  atom *atom2 = *iter;
-  CPPUNIT_ASSERT( atom1 != NULL );
-  CPPUNIT_ASSERT( atom2 != NULL );
-
-  // add bond
-  Binder = TestMolecule->AddBond(atom1, atom2, 1);
-  CPPUNIT_ASSERT( Binder != NULL );
-
-  // remove atom2
-  TestMolecule->RemoveAtom(atom2);
-
-  // check bond if removed from other atom
-  {
-    const BondList& ListOfBonds = atom1->getListOfBonds();
     CPPUNIT_ASSERT_EQUAL( (size_t) 0, ListOfBonds.size() );
   }

src/unittests/ListOfBondsUnitTest.hpp

@@ -28 +28 @@
     CPPUNIT_TEST ( SetupTest );
     CPPUNIT_TEST ( AddingBondTest );
-    CPPUNIT_TEST ( RemovingBondTest );
-    CPPUNIT_TEST ( RemovingBondsTest );
-    CPPUNIT_TEST ( RemoveAtomTest );
     CPPUNIT_TEST ( DeleteBondTest );
     CPPUNIT_TEST ( DeleteAtomTest );
@@ -41 +38 @@
       void SetupTest();
       void AddingBondTest();
-      void RemovingBondTest();
-      void RemovingBondsTest();
-      void RemoveAtomTest();
       void DeleteBondTest();
       void DeleteAtomTest();